# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ac97b202-9d49-4f64-954d-64222fb35041/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Zn(InS2)2 / P2/m (10) / materials id 674328](https://mdr.nims.go.jp/datasets/652db524-288b-40d0-a390-34ff153a3b3e) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2/m" number: 10 Hall_symbol: "-P 2y"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.667854180000000, 0.000000000000000, -0.028386330000000 ] # a - [ 0.000000000000000, 3.860884080000000, 0.000000000000000 ] # b - [ -2.123218230000000, 0.000000000000000, 12.374162330000001 ] # c points: - symbol: Zn # 1 coordinates: [ 0.737708850000000, 0.000000000000000, 0.698525170000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.262291150000000, 0.000000000000000, 0.301474830000000 ] mass: 65.380000 - symbol: In # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 - symbol: In # 4 coordinates: [ 0.222204340000000, 0.500000000000000, 0.683218950000000 ] mass: 114.818000 - symbol: In # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 - symbol: In # 6 coordinates: [ 0.777795660000000, 0.500000000000000, 0.316781050000000 ] mass: 114.818000 - symbol: S # 7 coordinates: [ 0.606835120000000, 0.000000000000000, 0.380670480000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.144419800000000, 0.500000000000000, 0.372385610000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.297731210000000, 0.500000000000000, 0.888289450000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.204153600000000, 0.000000000000000, 0.111079800000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.795846400000000, 0.000000000000000, 0.888920200000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.702268790000000, 0.500000000000000, 0.111710550000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.855580200000000, 0.500000000000000, 0.627614390000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.393164880000000, 0.000000000000000, 0.619329520000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.150082916674353, 0.000000000000000, 0.025751947986168 ] # a* - [ 0.000000000000000, 0.259008035278801, 0.000000000000000 ] # b* - [ 0.000344290230439, 0.000000000000000, 0.080872626090212 ] # c*unit_cell: lattice: - [ 6.667854180000000, 0.000000000000000, -0.028386330000000 ] # a - [ 0.000000000000000, 3.860884080000000, 0.000000000000000 ] # b - [ -2.123218230000000, 0.000000000000000, 12.374162330000001 ] # c points: - symbol: Zn # 1 coordinates: [ 0.737708850000000, 0.000000000000000, 0.698525170000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.262291150000000, 0.000000000000000, 0.301474830000000 ] mass: 65.380000 reduced_to: 2 - symbol: In # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 3 - symbol: In # 4 coordinates: [ 0.222204340000000, 0.500000000000000, 0.683218950000000 ] mass: 114.818000 reduced_to: 4 - symbol: In # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 6 coordinates: [ 0.777795660000000, 0.500000000000000, 0.316781050000000 ] mass: 114.818000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.606835120000000, 0.000000000000000, 0.380670480000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.144419800000000, 0.500000000000000, 0.372385610000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.297731210000000, 0.500000000000000, 0.888289450000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.204153600000000, 0.000000000000000, 0.111079800000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.795846400000000, 0.000000000000000, 0.888920200000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.702268790000000, 0.500000000000000, 0.111710550000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.855580200000000, 0.500000000000000, 0.627614390000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.393164880000000, 0.000000000000000, 0.619329520000000 ] mass: 32.065000 reduced_to: 14supercell: lattice: - [ 13.335708360000000, 0.000000000000000, -0.056772660000000 ] # a - [ 0.000000000000000, 15.443536320000000, 0.000000000000000 ] # b - [ -2.123218230000000, 0.000000000000000, 12.374162330000001 ] # c points: - symbol: Zn # 1 coordinates: [ 0.368854425000000, 0.000000000000000, 0.698525170000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.868854425000000, 0.000000000000000, 0.698525170000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.368854425000000, 0.250000000000000, 0.698525170000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.868854425000000, 0.250000000000000, 0.698525170000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.368854425000000, 0.500000000000000, 0.698525170000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.868854425000000, 0.500000000000000, 0.698525170000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 7 coordinates: [ 0.368854425000000, 0.750000000000000, 0.698525170000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 8 coordinates: [ 0.868854425000000, 0.750000000000000, 0.698525170000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 9 coordinates: [ 0.131145575000000, 0.000000000000000, 0.301474830000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.631145575000000, 0.000000000000000, 0.301474830000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 11 coordinates: [ 0.131145575000000, 0.250000000000000, 0.301474830000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 12 coordinates: [ 0.631145575000000, 0.250000000000000, 0.301474830000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 13 coordinates: [ 0.131145575000000, 0.500000000000000, 0.301474830000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 14 coordinates: [ 0.631145575000000, 0.500000000000000, 0.301474830000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 15 coordinates: [ 0.131145575000000, 0.750000000000000, 0.301474830000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 16 coordinates: [ 0.631145575000000, 0.750000000000000, 0.301474830000000 ] mass: 65.380000 reduced_to: 9 - symbol: In # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 19 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 20 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 21 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 17 - 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symbol: S # 58 coordinates: [ 0.572209900000000, 0.125000000000000, 0.372385610000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.072209900000000, 0.375000000000000, 0.372385610000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.572209900000000, 0.375000000000000, 0.372385610000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.072209900000000, 0.625000000000000, 0.372385610000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 62 coordinates: [ 0.572209900000000, 0.625000000000000, 0.372385610000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 63 coordinates: [ 0.072209900000000, 0.875000000000000, 0.372385610000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 64 coordinates: [ 0.572209900000000, 0.875000000000000, 0.372385610000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 65 coordinates: [ 0.148865605000000, 0.125000000000000, 0.888289450000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.648865605000000, 0.125000000000000, 0.888289450000000 ] mass: 32.065000 reduced_to: 65 - 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symbol: S # 85 coordinates: [ 0.397923200000000, 0.500000000000000, 0.888920200000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 86 coordinates: [ 0.897923200000000, 0.500000000000000, 0.888920200000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 87 coordinates: [ 0.397923200000000, 0.750000000000000, 0.888920200000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 88 coordinates: [ 0.897923200000000, 0.750000000000000, 0.888920200000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 89 coordinates: [ 0.351134395000000, 0.125000000000000, 0.111710550000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.851134395000000, 0.125000000000000, 0.111710550000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.351134395000000, 0.375000000000000, 0.111710550000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.851134395000000, 0.375000000000000, 0.111710550000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.351134395000000, 0.625000000000000, 0.111710550000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 94 coordinates: [ 0.851134395000000, 0.625000000000000, 0.111710550000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 95 coordinates: [ 0.351134395000000, 0.875000000000000, 0.111710550000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 96 coordinates: [ 0.851134395000000, 0.875000000000000, 0.111710550000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 97 coordinates: [ 0.427790100000000, 0.125000000000000, 0.627614390000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.927790100000000, 0.125000000000000, 0.627614390000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.427790100000000, 0.375000000000000, 0.627614390000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.927790100000000, 0.375000000000000, 0.627614390000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.427790100000000, 0.625000000000000, 0.627614390000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 102 coordinates: [ 0.927790100000000, 0.625000000000000, 0.627614390000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 103 coordinates: [ 0.427790100000000, 0.875000000000000, 0.627614390000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 104 coordinates: [ 0.927790100000000, 0.875000000000000, 0.627614390000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 105 coordinates: [ 0.196582440000000, 0.000000000000000, 0.619329520000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.696582440000000, 0.000000000000000, 0.619329520000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.196582440000000, 0.250000000000000, 0.619329520000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.696582440000000, 0.250000000000000, 0.619329520000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.196582440000000, 0.500000000000000, 0.619329520000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 110 coordinates: [ 0.696582440000000, 0.500000000000000, 0.619329520000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 111 coordinates: [ 0.196582440000000, 0.750000000000000, 0.619329520000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 112 coordinates: [ 0.696582440000000, 0.750000000000000, 0.619329520000000 ] mass: 32.065000 reduced_to: 105born_effective_charge:- # 1 (Zn) - [ 2.021863750000000, 0.000000000000000, 0.003743180000000 ] - [ 0.000000000000000, 2.068577070000000, 0.000000000000000 ] - [ 0.047888470000000, 0.000000000000000, 1.891974110000000 ]- # 2 (Zn) - [ 2.021863750000000, 0.000000000000000, 0.003743180000000 ] - [ 0.000000000000000, 2.068577070000000, 0.000000000000000 ] - [ 0.047888470000000, 0.000000000000000, 1.891974110000000 ]- # 3 (In) - [ 3.940429800000000, 0.000000000000000, 0.011560040000000 ] - [ 0.000000000000000, 3.997271480000000, 0.000000000000000 ] - [ 0.209225770000000, 0.000000000000000, 1.893426100000000 ]- # 4 (In) - [ 2.759667990000000, 0.000000000000000, 0.003706440000000 ] - [ 0.000000000000000, 2.888556570000000, 0.000000000000000 ] - [ -0.033672760000000, 0.000000000000000, 2.871823470000000 ]- # 5 (In) - [ 3.905789200000000, 0.000000000000000, -0.007036770000000 ] - [ 0.000000000000000, 3.987862370000000, 0.000000000000000 ] - [ -0.224813380000000, 0.000000000000000, 1.746421350000000 ]- # 6 (In) - [ 2.759667990000000, 0.000000000000000, 0.003706440000000 ] - [ 0.000000000000000, 2.888556570000000, 0.000000000000000 ] - [ -0.033672760000000, 0.000000000000000, 2.871823470000000 ]- # 7 (S) - [ -2.207324790000000, 0.000000000000000, -0.024353540000000 ] - [ 0.000000000000000, -2.521831210000000, 0.000000000000000 ] - [ -0.018868230000000, 0.000000000000000, -1.063900390000000 ]- # 8 (S) - [ -2.288422320000000, 0.000000000000000, 0.037961500000000 ] - [ 0.000000000000000, -2.180621450000000, 0.000000000000000 ] - [ 0.029140220000000, 0.000000000000000, -1.361931390000000 ]- # 9 (S) - [ -2.100105430000000, 0.000000000000000, -0.052472940000000 ] - [ 0.000000000000000, -2.113063520000000, 0.000000000000000 ] - [ -0.066113810000000, 0.000000000000000, -2.311779440000000 ]- # 10 (S) - [ -2.108788700000000, 0.000000000000000, 0.029153740000000 ] - [ 0.000000000000000, -2.134184380000000, 0.000000000000000 ] - [ 0.049419910000000, 0.000000000000000, -1.846110090000000 ]- # 11 (S) - [ -2.108788700000000, 0.000000000000000, 0.029153740000000 ] - [ 0.000000000000000, -2.134184380000000, 0.000000000000000 ] - [ 0.049419910000000, 0.000000000000000, -1.846110090000000 ]- # 12 (S) - [ -2.100105430000000, 0.000000000000000, -0.052472940000000 ] - [ 0.000000000000000, -2.113063520000000, 0.000000000000000 ] - [ -0.066113810000000, 0.000000000000000, -2.311779440000000 ]- # 13 (S) - [ -2.288422320000000, 0.000000000000000, 0.037961500000000 ] - [ 0.000000000000000, -2.180621450000000, 0.000000000000000 ] - [ 0.029140220000000, 0.000000000000000, -1.361931390000000 ]- # 14 (S) - [ -2.207324790000000, 0.000000000000000, -0.024353540000000 ] - [ 0.000000000000000, -2.521831210000000, 0.000000000000000 ] - [ -0.018868230000000, 0.000000000000000, -1.063900390000000 ]dielectric_constant: - [ 7.284834800000000, 0.000000000000000, -0.031123220000000 ] - [ 0.000000000000000, 7.383239870000000, 0.000000000000000 ] - 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